新型席夫碱对金属的缓蚀性能研究

Study on the Corrosion Inhibition Performance of New Schiff Base

摘要: 通过量子化学计算和分子动力学模拟共同评价了两种新型席夫碱缓蚀剂(记作OWES，OWEE)在Fe (100)表面的吸附行为，并对其缓蚀作用机理进行研究。量子化学计算参数表明，OWES和OWEE在抑制铁的腐蚀过程中，具有较强的分子活性，容易吸附在铁的表面。分子动力学模拟结果表明，OWES和OWEE都能很好地吸附在Fe (100)表面，缓蚀剂分子的N原子、双键以及五元环结构会先吸附在铁表面，在其吸附后，其余支链才会逐渐吸附到铁表面，计算得到的吸附能表明OWES的缓蚀效果更好，量子化学计算结果与分子动力学模拟结果具有很好的一致性。

Abstract: The adsorption behaviors of two new Schiff base corrosion inhibitors (referred to as OWES, OWEE) on Fe (100) surface were evaluated through quantum chemical calculations and molecular dynamics simulations, and their corrosion inhibition mechanism was studied. Quantum chemical calculation parameters indicate that OWES and OWEE have strong molecular activity in inhibiting the corrosion process of iron, making them easy to adsorb on the surface of iron. The molecular dynamics simulation results show that both OWES and OWEE can absorb well on the Fe (100) surface. The N atoms, double bonds, and pentagonal ring structure of the corrosion inhibitor molecules will first adsorb on the iron surface. After their adsorption, the remaining branch chains will gradually adsorb onto the iron surface. The calculated adsorption energy indicates that OWES has a better corrosion inhibition effect, and the quantum chemical calculation results are consistent with the molecular dynamics simulation results.